[]Struct lumol::energy::LennardJones

pub struct LennardJones {
    pub sigma: f64,
    pub epsilon: f64,
}

Lennard-Jones potential.

$$ V(r) = 4 * \epsilon * \left[ \left(\frac \sigma r \right)^{12} - \left(\frac \sigma r \right)^6 \right] $$

where $\sigma$ is the Lennard-Jones distance constant, and $\epsilon$ the energetic constant.

Examples

let potential = LennardJones { sigma: 2.0, epsilon: 10.0 };
assert_eq!(potential.energy(2.0), 0.0);
assert_eq!(potential.energy(3.0), -3.203365942785746);

assert_eq!(potential.force(2.0), 120.0);

Fields

sigma: f64

Distance constant of the Lennard-Jones potential

epsilon: f64

Energy constant of the Lennard-Jones potential

Trait Implementations

impl Copy for LennardJones

impl Clone for LennardJones

fn clone_from(&mut self, source: &Self)
1.0.0
[src]

Performs copy-assignment from source. Read more

impl PairPotential for LennardJones

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles. Read more

impl Potential for LennardJones

impl FromToml for LennardJones

Auto Trait Implementations

impl Send for LennardJones

impl Sync for LennardJones

Blanket Implementations

impl<T> From for T[src]

impl<T, U> Into for T where
    U: From<T>, 
[src]

impl<T> ToOwned for T where
    T: Clone
[src]

type Owned = T

impl<T, U> TryFrom for T where
    T: From<U>, 
[src]

type Error = !

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

impl<T> Borrow for T where
    T: ?Sized
[src]

impl<T> BorrowMut for T where
    T: ?Sized
[src]

impl<T, U> TryInto for T where
    U: TryFrom<T>, 
[src]

type Error = <U as TryFrom<T>>::Error

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

impl<T> Any for T where
    T: 'static + ?Sized
[src]

impl<P> Potential for P where
    P: 'static + Computation + Clone